期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 29, 期 50, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/1361-648X/aa99c6
关键词
dengue; virus; simulation; GROMACS; envelope
资金
- CAPES
- CNPq
- FAPESP
- Swedish Research Council [2013-5947]
Biological membranes are continuously remodeled in the cell by specific membrane-shaping machineries to form, for example, tubes and vesicles. We examine fundamental mechanisms involved in the vesiculation processes induced by a cluster of envelope (E) and membrane (M) proteins of the dengue virus (DENV) using molecular dynamics simulations and a coarse-grained model. We show that an arrangement of three E-M heterotetramers (EM3) works as a bending unit and an ordered cluster of five such units generates a closed vesicle, reminiscent of the virus budding process. In silico mutagenesis of two charged residues of the anchor helices of the envelope proteins of DENV shows that Arg-471 and Arg-60 are fundamental to produce bending stress on the membrane. The fine-tuning between the size of the EM3 unit and its specific bending action suggests this protein unit is an important factor in determining the viral particle size.
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